A Theoretical investigation of furan-AlX3, pyrrole-AlX3 and thiophene-AlX3 (X = H, F, Cl, Br) interactions

Abstract

X3Al-YC4H4 (X = H, F, Cl and Br; Y = O in furan, Y=NH in pyrrole, and Y = S in thiophen) have been investigated as donor−acceptor complex types using the DFT level of theory. Both staggered and eclipsed conformations have been examined. For all complexes, the first one is found to be favored. The DFT results including the BSSE contribution show that fluoro complexes are more stable than the others. The interaction diagrams prove that the evolution of complexation energy depends on the coordination mode. In fact, this is a simple “HOMO−LUMO” interaction for X3Al-YC4H4 complexes. This quantum chemistry analysis of the X3Al-YC4H4 donor–acceptor complexes shows no correlation with the charge transfer.

Keywords

• donor-acceptor
• aluminum
• furan
• pyrrole
• thiophen
• density functional theory